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Information card for entry 4104939
Preview
| Coordinates | 4104939.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C81 H80 B F24 Ir N O4 P |
|---|---|
| Calculated formula | C81 H80 B F24 Ir N O4 P |
| Title of publication | Iridium Phosphite-Oxazoline Catalysts for the Highly Enantioselective Hydrogenation of Terminal Alkenes |
| Authors of publication | Javier Mazuela; J. Johan Verendel; Mercedes Coll; Benjamín Schäffner; Armin Börner; Pher G. Andersson; Oscar Pàmies; Montserrat Diéguez |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 12344 - 12353 |
| a | 10.256 ± 0.0012 Å |
| b | 41.907 ± 0.005 Å |
| c | 18.538 ± 0.002 Å |
| α | 90° |
| β | 97.396 ± 0.003° |
| γ | 90° |
| Cell volume | 7901.3 ± 1.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0648 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1342 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288243 (current) | 2023-12-12 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9841. This change affected only the misspelt variants of the '_diffrn_measurement_specimen_support' data name. |
4104939.cif |
| 178795 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49. |
4104939.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104939.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104939.cif |
| 30065 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4104939 via cif-deposit CGI script. |
4104939.cif |
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Users of the data should acknowledge the original authors of the
structural data.